[gmx-users] CNT Carbon Nanotube simulation with the GROMOS96 43a1 force field

[Christopher Stiles]

I am simulating a carbon nanotube in water, I have been able to get it
working for the Gromacs force field by modifying ffgmxbon.itp in the
following way (Chapter five gives you a good idea of what to do for this
one, but not for 43a1):

 

#####################################
[ bondtypes ]
; i j func b0 kb
C C 1 0.14210 478900.
#####################################
[ angletypes ]
; i j k func th0 cth
C C C 1 120.000 397.480
#####################################
[ dihedraltypes ]
; i l func q0 cq
C C 1 0.000 167.360
#####################################

 

I wish now to use the GROMOS96 43a1 force field, so I tried modifying
ffG43a1bon.itp, although I have not had any success so I am hopping some one
could point me in the right direction. First I would like to make sure that
the ffG43a1bon.itp is the equivocal location to put this data for this force
field and secondly how I need to format it so that it functions properly
with this force field.

 

Thank you very much for your help!

 

~Christopher Stiles 
College of Nanoscale Science and Engineering (CNSE)
State University of New York, Albany, New York 12203, USA
 

 

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